1-benzyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 644962
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)Cc1ccccc1)C
• Canonical SMILES: CC(N1CCC2(CC1)C(=O)N(C(=O)N2Cc1ccccc1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H32N4O2/c1-20(12-13-22-18-28-24-11-7-6-10-23(22)24)30-16-14-27(15-17-30)25(32)29(2)26(33)31(27)19-21-8-4-3-5-9-21/h3-11,18,20,28H,12-17,19H2,1-2H3
• InChIKey: PSLHHVAJAGJAQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[4-(1H-indol-3-yl)butan-2-yl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-[3-(1H-indol-3-yl)-1-methylpropyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5319177
• LogD (pH = 7.4): 1.6985782
• Log P: 3.949598
• 摩尔折射率: 130.4169 cm^3
• 极化性: 51.494896 Å^3
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.21
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 6